(4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone

C22H27N3O — CID 19608040

IUPAC(4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CCN(C3CCCCC3)Cc3ccccc32)cc1
InChIInChI=1S/C22H27N3O/c23-19-12-10-17(11-13-19)22(26)25-15-14-24(20-7-2-1-3-8-20)16-18-6-4-5-9-21(18)25/h4-6,9-13,20H,1-3,7-8,14-16,23H2
InChIKeyHHKVFVTVBKRRBK-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.06
Rot. Bonds2

About (4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone

(4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone (PubChem CID 19608040) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Name(4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone
PubChem CID19608040
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CCN(C3CCCCC3)Cc3ccccc32)cc1
InChIInChI=1S/C22H27N3O/c23-19-12-10-17(11-13-19)22(26)25-15-14-24(20-7-2-1-3-8-20)16-18-6-4-5-9-21(18)25/h4-6,9-13,20H,1-3,7-8,14-16,23H2
InChIKeyHHKVFVTVBKRRBK-UHFFFAOYSA-N
XLogP4.06
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
(4-aminophenyl)-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19607756
1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one
CID 19608125
N-[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338616
[(2R)-1-benzoyl-2,3-dihydroindol-2-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 92710287
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939
3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide
CID 126782360
(4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone
CID 24963547
1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone
CID 99848700
2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559615
[1-(4-aminobenzoyl)azetidin-3-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 70221560

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone?
The IUPAC name of (4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone (CID 19608040) is (4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone.
What is the SMILES notation for (4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone?
The canonical SMILES for (4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone is Nc1ccc(C(=O)N2CCN(C3CCCCC3)Cc3ccccc32)cc1.
What is the InChIKey of (4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone?
The InChIKey is HHKVFVTVBKRRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c23-19-12-10-17(11-13-19)22(26)25-15-14-24(20-7-2-1-3-8-20)16-18-6-4-5-9-21(18)25/h4-6,9-13,20H,1-3,7-8,14-16,23H2.
What are the key properties of (4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone?
(4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone has a molecular weight of 349.48 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 19608040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).